ID: ALA3274635

Max Phase: Preclinical

Molecular Formula: C13H14N2O3S

Molecular Weight: 278.33

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cn1ccnc1SCCOc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C13H14N2O3S/c1-15-7-6-14-13(15)19-9-8-18-11-4-2-10(3-5-11)12(16)17/h2-7H,8-9H2,1H3,(H,16,17)

Standard InChI Key:  NMFNSUJGIXPBID-UHFFFAOYSA-N

Associated Targets(non-human)

Clostridium perfringens 1165 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Neisseria gonorrhoeae 1461 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Trichomonas vaginalis 2376 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacteroides fragilis 1445 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Candida albicans 78123 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 278.33Molecular Weight (Monoisotopic): 278.0725AlogP: 2.29#Rotatable Bonds: 6
Polar Surface Area: 64.35Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.28CX Basic pKa: 5.11CX LogP: 1.51CX LogD: -0.42
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.65Np Likeness Score: -1.80

References

1. Tweit RC, Muir RD, Ziecina S..  (1977)  Nitroimidazoles with antibacterial activity against Neisseria gonorrhoeae.,  20  (12): [PMID:412966] [10.1021/jm00222a036]

Source